3-((Acetyloxy)methyl)-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid

HCID 13729CAS 68090-55-1

基本情報

標準SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1
InChIKey: HSHGZXNAXBPPDL-UHFFFAOYSA-N
分子式: C10H12N2O5S
平均分子量: 272.28 g/mol

名称と識別子

優先名称: 3-((Acetyloxy)methyl)-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
IUPAC: 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

名称と別名

3-[(Acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid3-((Acetyloxy)methyl)-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acidRefChem:1066327DTXCID30203623DTXSID20859557108260-00-068090-55-13-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(7R,7aR)-3-(acetyloxymethyl)-7-amino-6-oxo-2H,7H-azetidino[2,1-b]1,3-thiazine- 4-carboxylic acidSR-01000317524Ceftriaxone Sodium E-Isomer

名称をさらに表示

SCHEMBL7514855CHEMBL1161449HMS5087C14(6r)-3-(Acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidMFCD00127769s2530SBB003037STK397072

データベース識別子

CAS: 68090-55-1
PubChem CID: 13729
ChEMBL: CHEMBL1161449
EC Number: 675-229-8
Nikkaji: J1.103.171D

物性

構造計算による物性

XLogP: -4
極性表面積: 135 Å²
水素結合供与体数: 2
水素結合受容体数: 7
回転可能結合数: 4
重原子数: 18
形式電荷: 0
複雑度: 461

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.